2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one
PubChem CID: 5322188
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| Compound Synonyms | SCHEMBL19665258 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCC3CCCCC3CC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6O)))ccc=O)cco6)cCCCCOc7cc%11O))))))CCCC6C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCC3CCCCC3CC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC1CCCCC1C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKZVXBLXJXFAAZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4 |
| Logs | -3.481 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.919 |
| Synonyms | ugonin a |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.799292883870969 |
| Inchi | InChI=1S/C25H26O6/c1-25(2)7-3-4-14-12-30-22-11-20(29)23-19(28)10-21(13-5-6-17(26)18(27)8-13)31-24(23)15(22)9-16(14)25/h5-6,8,10-11,14,16,26-27,29H,3-4,7,9,12H2,1-2H3 |
| Smiles | CC1(CCCC2C1CC3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)OC2)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all